CAS RN: 405165-12-0
4-n-Octyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene
- Product code: SSC-148748
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥96%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥96% | 0 Out of Stock | Hong Kong | Inquiry |
405165-12-0 / 4,4,5,5-tetramethyl-2-(4-octylthiophen-2-yl)-1,3,2-dioxaborolane
Basic Information
CAS
405165-12-0
Multi CAS
Yes
Molecular Formula
BC18H31O2S
Molecular Weight
322.300000
Exact Mass
322.213782
InChI
InChI=1S/C18H31BO2S/c1-6-7-8-9-10-11-12-15-13-16(22-14-15)19-20-17(2,3)18(4,5)21-19/h13-14H,6-12H2,1-5H3
InChIKey
RKYWQDDPNVTJJQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
5
Fraction Csp3
0.78
Rotatable bonds
8
H-bond acceptors
3
Molar refractivity
97.12
TPSA
18.46
LogP / Solubility
WLOGP
4.95
MLOGP
4.37
XLogP3
4.95
Consensus LogP
4.76
Log S (ESOL)
-4.6
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.78
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.82
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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